FastROCS Cluster Heads

Description

Takes a set of input conformers and identifies cluster head with a sphere exclusion algorithm and TanimotoCombo distances

Promoted Parameters

Title in user interface (promoted name)

Inputs

Input Conformer Dataset (input_conformer_dataset): Dataset containing molecules with conformers to process.

  • Required

  • Type: data_source

Read Limit (read_limit): If specified reading from the dataset will stop once this number of records areread from the dataset

  • Type: integer

Outputs

Cluster Heads Dataset (cluster_heads_dataset): Dataset containing the output clusters

  • Required

  • Type: dataset_out

  • Default: Cluster Heads

Options

Tanimto Combo Cutoff (tanimto_combo_cutoff): The Tanimoto Combo value used as a cutoff value for the considering two conformers to be in the same group.

  • Required

  • Type: decimal

  • Default: 1.2

Stage Cluster Conf Limit (stage_cluster_conf_limit): Prior to the final stage the number of conformers to process before switching to filtering step of the following stage.

  • Type: integer

  • Default: 1000000

Stage cluster Limit (stage_cluster_limit): Prior to the final stage the number of cluster to process before switching to filtering step of the following stage.

  • Type: integer

  • Default: 20000

Input Fields

Input Molecule Field (input_molecule_field): Field on the input records holding molecules with conformers to cluster. If novalue is specified the primary molecule field will be used.

  • Type: field_parameter::mol

Output Fields

Output Cluster Head Field (output_cluster_head_field): Field on the output records holding the cluster head conformers. If no value is specified the primary molecule field will be used.

  • Type: field_parameter::mol

Development

Filter Item Count (filter_item_count): Item count of the parallel filter cube

  • Type: integer

  • Default: 1